* Corresponding Author

Group Member

#Co-first Author


[152] C. Song#, S. Kim#, S. Park#, S.Y. Park, J. Lee, M.H. Woo, A.A. Yu, J. Kim, N.S. Choi*

Safer lithium-ion batteries realized by electrolyte with thermoresponsive poly(vinylidene fluoride-co-trifluoroethylene)

Chemical Engineering Journal, vol. 494, 152995, 2024.

[151] Y. Kang, J. Kim*

ChatMOF: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models

Nature Communications, vol. 15, 4705, 2024.

[150] Y. Lim#, B. Kim#, J. Kim*

Data-Driven Design of Flexible Metal-Organic Frameworks for Gas Storage

Chemistry of Materials, 2024.

[149] S. Park#, S. Woo#, J. Kim#, J. Lee, H. Lee, K.M. Kim, J. Ahn, H.T Kim, Y.J. Kim, J. Kim, I.D. Kim*, S.J. Kim*

A Joule-Heating-Derived multiphase porous TiO2 support for reinforcing High-Entropy alloy catalysts

Chemical Engineering Journal, vol. 493, 152551, 2024.

[148] S. Kang, J. Kim*

Inverse Design of Metal-Organic Frameworks Using Quantum Natural Language Processing

arXiv, 2024.

[147] W. Lee#, Y.Kang#, T. Bae#, J. Kim*

Harnessing Large Language Model to collect and analyze Metal-organic framework property dataset

arXiv, 2024.

[146] S. Park#, M. Kim#, Y. Lim, D.H. Oh, J. Ahn, C. Park, S. Woo, W.C. Jung, J. Kim, I.D. Kim*

Dual-Photosensitizer Synergy Empowers Ambient Light Photoactivation of Indium Oxide for High-Performance NO2 Sensing

Advanced Materials, early view, 2313731, 2024.

[145] S. Han, Y. Kang, H. Park, J. Yi, G. Park, J. Kim*

Multimodal Transformer for Property Prediction in Polymers

ACS Applied Materials & Interfaces, vol.16, 16853-16860, 2024.

[144] S. Y. Lee#, E. Cho#, B. L. Suh#, J. W. Choi, S. Lee, J. Kim, C. Lee*, K. W. Jung*

Unveiling interfacial interaction between antimony oxyanions and boehmite nanorods: Spectroscopic evidence and density functional theory analysis

Journal of Hazardous Materials, vol. 469, 133902, 2024.

[143] Y. Lee#, S. Chong#, C. Lee, J. Kim, S. Q. Choi*

Structural Determinants of Chirally Selective Transport of Amino Acids through the α- Hemolysin Protein Nanopores of Free-Standing Planar Lipid Membranes

Nano Letters, vol. 24, 2, 681-687, 2024.

[142] J. Park, A. P. A. Gill, A. M. Moosavi, J. Kim*

Inverse design of porous materials: a diffusion model approach

Journal of Materials Chemistry A, vol. 12, 6507-6514, 2024.

[141] J. Park#, H. Kim#, S. Kim, S. Y. Yi, H. Min, D. Min, D. Choi, S. Lee,  J. Kim*, J. Lee*

Boosting Alkaline Hydrogen Oxidation Activity of Ru Single-Atom Through Promoting Hydroxyl Adsorption on Ru/WC1-x Interfaces

Advanced Materials, vol. 36, 2308899, 2024.

[140] Y. Ko, J. Park, X. Zhang, L. Kang, T. H. M. Pham, V. Boureau, C. Pham-Huu, J. Kim, L. Zhong*, A. Zuttel

All Platinum Group Metal-Free and Curable Catalysts for Direct Borohydride Fuel Cells

ACS Applied Energy Materials, vol. 7, 2, 639-648, 2024.


[139] H. Lee#, Y. Oruganti#, J. Lee#,  S. Han, J. Kim, D. Moon, M. Kim, D.W. Lim, H. R. Moon*

Moisture-triggered proton conductivity switching in metal-organic frameworks: role of coordinating solvents

Journal of Materials Chemistry A, vol. 12, 795-801, 2023.

[138] J. Lee#, W. Lee#, J. Kim*

MatGD: Materials Graph Digitizer

ACS Applied Materials & Interfaces, vol. 16, 1, 723-730, 2023.

[137] H. Park#, Y. Kang#, J. Kim*

Enhancing Structure–Property Relationships in Porous Materials through Transfer Learning and Cross-Material Few-Shot Learning

ACS Applied Materials & Interfaces, vol. 15, 56375, 2023.

[136] K. Kim, J. Kim*

Development of a Transferable Force Field between Metal–Organic Framework and Its Polymorph

ACS Omega, vol. 8, 44328, 2023.

[135] J. Kim#, T. H. Ha#, J. Kim#, G. H. Jeong, S. O. Kim, W. Chung, K. Roh, J. H. Lee, J. Oh

Design principles for selective and economical CO2 electrolysis in acids

Applied Catalysis B: Environmental, vol. 339, 123160, 2023.

[134] J. Shin, G. Lee, M. Choi, H. Jang, Y. Lim, G. S. Kim, S. H. Nam, S. H.  Baek, H. C. Song, J. Kim, C. Y. Kang, J. O. Lee, S. Jeon, D. Cho, J. S. Jang*  

Atomically mixed catalysts on a 3D thin-shell TiO2 for dual-modal chemical detection and neutralization 

Journal of Materials Chemistry A, vol. 11, 18195, 2023. 

[133] D.H. Kim, J.H. Cha, S. Chong, S.H. Cho, H. Shin, J. Ahn, D. Jeon, J. Kim, S.Y. Choi*, I.D. Kim*

Flash-Thermal Shock Synthesis of Single Atoms in Ambient Air

ACS Nano, 2023. 

[132] S. Kim, H. Shin, J. Lee, C. Park, Y. Ahn, H.J. Cho, S. Yuk, J.Kim*, D. Lee*, I.D. Kim*

Three-Dimensional MoS2/MXene Heterostructure Aerogel for Chemical Gas Sensors with Superior Sensitivity and Stability

ACS Nano, vol. 17, 19387, 2023. 

[131] S. Han, J. Lee, S. Han, S. M. Moosavi, J. Kim, C. Park*

Design of New Inorganic Crystals with the Desired Composition Using Deep Learning

Journal of Chemical Information and Modeling, vol. 63, 5755, 2023.

[130] M. Jeon, O. Kwon, J. Kim*

Computational Discovery for Crafting Multi-Dimensional and Multi-Functional Metal–Organic Framework Composites

The Journal of Physical Chemistry C, vol. 127, 18089, 2023.

[129] S. Kang, M. Jeon, J. Kim*

Density Functional Theory Study of Synergistic Gas Sensing Using an Electrically Conductive Mixed Ligand Two-Dimensional Metal–Organic Framework 

ACS Sensors, vol. 8, 3448, 2023.

[128] M. Jeon, M. Kim, J. Lee, H. Kim, S. Choi, H. Moon, J. Kim*

Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal–Organic Frameworks: An Exploration of Chemical and Electrical Property Changes

ACS Sensors, vol. 8, 3068, 2023.

[127] J. Lee, W. Lee, S. chong, J. Kim*

In Silico Design of Metal–Organic Frameworks Using Cooperative Binding of Two Metal Catecholates

The Journal of Physical Chemistry C, vol. 127, 14389, 2023.

[126] J. Ahn, S. Park, D.H. Oh, Y. Lim, J. S. Nam, J. Kim, W.C. Jung, I.D. Kim*

Rapid Joule Heating Synthesis of Oxide-Socketed High-Entropy Alloy Nanoparticles as CO2 Conversion Catalysts

ACS Nano, vol. 17, 12188, 2023.

[125] D. Ryu, J. Kim*

Database Design for Double-Linker Metal–Organic Frameworks

The Journal of Physical Chemistry C, vol. 127, 10384, 2023.

[124] G.S. Kim#, Y. Lim#, J. Shin, J. Yim, S. Hur, H.C. Song, S.H. Baek, S.K. Kim, J. Kim*,  C.Y. Kang*, J.S. Jang*

Breathable MOFs Layer on Atomically Grown 2D SnS2 for Stable and Selective Surface Activation

Advanced Science, vol. 10, 2301002, 2023.

[123] J. Lee#, H. Lim#, J. Park#, M.S. Kim, J.W. Jung*, J. Kim*, I.D. Kim*

Fluorine-Rich Covalent Organic Framework to Boost Electrochemical Kinetics and Storages of K+ Ions for Potassium-Ion Battery

Advanced Energy Materials, vol. 23, 2300442, 2023.

[122] N.H. Kwon, S. Han, J. Kim, E.S. Cho*

Super Proton Conductivity Through Control of Hydrogen-Bonding Networks in Flexible Metal–Organic Frameworks

Small, vol.19, 2301122, 2023.

[121] H. Park#, S. Majumdar#, X. Zhang, J. Kim*, B. Smit*

Inverse design of metal-organic frameworks for direct air capture of CO2 via deep reinforcement learning


[120] S. Han, Y. Lee, J. Kim, S.Y. Cho*

Physicochemical Profiling of Macrophage Heterogeneity Using Deep Learning Integrated Nanosensor Cytometry

ACS Sensors, vol. 8, 1676, 2023.

[119] J. Ha#, M. Jeon#, J. Park, J. Kim*, H.R. Moon*

Effect of Steric Hindrance on the Interfacial Connection of MOF-on-MOF Architecture

Nanoscale Advances, vol. 5, 2111, 2023.

[118] Y.T. Nam, H. Kang, S. Chong, Y.J. Kim, W. Lee, Y. Lee, J. Kim, S.Y. Cho*, H.T. Jung*

Rapid and Reversible Sensing Performance of Hydrogen-Substituted Graphdiyne

ACS Sensors, vol. 8, 1151, 2023.

[117] J.S. Jang*, Y. Lim, H. Shin, J. Kim, T.G. Yun*

Bidirectional Water-Stream Behavior on a Multifunctional Membrane for Simultaneous Energy Generation and Water Purification

Advanced Materials, vol. 35, 2209076, 2023.

[116] S. Han, J. Kim*

Design and Screening of Metal–Organic Frameworks for Ethane/Ethylene Separation

ACS Omega, vol. 8, 4278, 2023.

[115] S. Park, S.H. Jeon, H. Kim, J. Philips, D.H. Oh, J. Ahn, M. Kim, C. Park, S. Hong, J. Kim, W.C. Jung, I.D. Kim*

Imparting Metal Oxides with High Sensitivity Toward Light-Activated NO2 Detection Via Tailored Interfacial Chemistry

Advanced Functional Materials, vol. 33, 2214008, 2023.

[114] S. Park, Y. Lim, D.H. Oh, J. Ahn, C. Park, M. Kim, W.C. Jung, J. Kim, I.D. Kim*

Steering selectivity in detection of exhaled biomarkers over oxide nanofibers dispersed with noble metals

Journal of Materials Chemistry A, vol. 11, 3535, 2023.

[113] Y. Kang#, H. Park#, B. Smit, J. Kim*

A Multi-modal Pre-training Transformer for Universal Transfer Learning in Metal-Organic Frameworks

Nature Machine Intelligence, vol. 5, 309, 2023.

[112] J. Park, Y. Lim, S. Lee, J. Kim*

Computational Design of Metal–Organic Frameworks with Unprecedented High Hydrogen Working Capacity and High Synthesizability

Chemistry of Materials, vol. 35, 9, 2023.


[111] S. Cho#, C. Park#, M. Jeon#, J.H. Lee, O. Kwon, S. Seong, J. Kim*, I.D. Kim*, H.R. Moon*

Interface-Sensitized Chemiresistor: Integrated Conductive and Porous Metal-Organic Frameworks

Chemical Engineering Journal, vol. 449, 137780, 2022.

[110] S.R. Cho#, D.H. Kim#, M. Jeon#, R. Pragya#, M. Gyeon, Y. Kim, M. Jo, S. Song, J. Park*, J. Kim*, I.D. Kim*, K. Kang*

Overlaying Monolayer Metal-Organic Framework on PtSe2‐Based Gas Sensor for Tuning Selectivity

Advanced Functional Materials, vol. 32, 2207265, 2022.

[109] H. Kim, J. Kim*

Theoretical study of induced selective N2 binding under an electric field in MOF-74: application for N2/CH4 separations

RSC Advances, vol. 12, 23396, 2022.

[108] K. Choi, W. Jang, W. Lee, J.S. Choi, M. Kang, J. Kim, K. Char, J. Lim*, S.G. Im*

Systematic Control of Sulfur Chain Length of High Refractive Index, Transparent Sulfur-Containing Polymers with Enhanced Thermal Stability

Macromolecules, vol. 16, 7222, 2022.

[107] R. A. Dodson, J. Park, J. Kim, M. J. Cliffe, S. M. Cohen

Tethering Effects in Oligomer-Based Metal-Organic Frameworks

Inorganic Chemistry, vol. 31, 12284, 2022.

[106] J. Choi, B. Chacon, H. Park, K. Hantanasirisakul, T. Kim, K. Shevchuk, J. Lee, H. Kang, S.Y. Cho, J. Kim, Y. Gogotsi*, S.J. Kim*, H.T. Jung

N-p-Conductor Transition of Gas Sensing Behaviors in Mo2CTXMXene

ACS Sensors, vol. 8, 2225, 2022.

[105] Y. Lim, J. Kim*

Application of transfer learning to predict diffusion properties in metal-organic frameworks

Molecular Systems Design & Engineering, vol. 7, 1056, 2022.

[104] S. A. Mohamed, Y. Kim, J. Lee, W. Choe, J. Kim*

Understanding the Structural Collapse during Activation of Metal-Organic Frameworks with Copper Paddlewheels

Inorganic Chemistry, vol. 25, 9702, 2022. 

[103] H. Park#, Y. Kang#, W. Choe, J. Kim*

Mining Insights on Metal-Organic Framework Synthesis from Scientific Literature Texts

Journal of Chemical Information and Modeling, vol. 5, 1190, 2022. 

[102] D.H. Kim#, S. Chong#, C. Park, J. Ahn, J.S. Jang, J. Kim*, I.D. Kim* 

Oxide/ZIF-8 Hybrid Nanofiber Yarns: Heightened Surface Activity for Exceptional Chemiresistive Sensing

Advanced Materials, 2105869, 2022.

[101] S. Chong, S. M. J. Rogge, J. Kim*

Tunable Electrical Conductivity of Flexible Metal-Organic Frameworks

Chemistry of Materials, vol. 1, 254, 2022.

[100] K. Park, S. Hyeon, K.M. Kang, K. Eum, J. Kim, D.W. Kim*, H.T. Jung*

Long-Range Alignment of Liquid Crystalline Small Molecules on Metal-Organic Framework Micropores by Physical Anchoring

Journal of Industrial and Engineering Chemistry, vol. 105, 378, 2022.


[99] C.K. Chang, H.J. Yu, H. Jang, T.H. Hung, C.K. Chang, J. Kim*, J.S. Lee*, D.Y. Kang* 

Conformational-change-induced selectivity enhancement of CAU-10-PDC membrane for H2/CH4 and CO2/CH4 separation

Journal of Membrane Science Letters, vol. 1, 10005, 2021.

[98] B.L. Suh, T. Hyun, D.Y. Koh, J. Kim*

Rational Tuning of Ultramicropore Dimensions in MOF-74 for Size-Selective Separation of Light Hydrocarbons

Chemistry of Materials, vol. 33, 7686, 2021.

[97] F. Zanca, L. T. Glasby, S. Chong, S. Chen, J. Kim, D. Fairen-Jimenez, B. Monserrat, P. Z. Moghadam*

Computational techniques for characterisation of electrically conductive MOFs: quantum calculations and machine learning approaches

Journal of Materials Chemistry C, vol. 9, 13584, 2021.

[96] J. Heo, S. Chong#, S. Kim, R. Kim, K. Shin, J. Kim*, H.T. Kim*

Suppressing Charge Disproportionation of MnO2 Cathodes in Rechargeable Zinc Ion Batteries via Cooperateive Jahn-Teller Distortion

Batteries & Supercaps, vol. 4, 1881, 2021.

[95] S. Lee, H. Byun, M. Cheon, J. Kim*, J.H. Lee*

Machine learning-based discovery of molecules, crystals, and composites: A perspective review

Korean Journal of Chemical Engineering, vol. 38, 1971, 2021.

[94] Y. Lim, J. Park, S. Lee, J. Kim*

Finely tuned inverse design of metal-organic frameworks with user-desired Xe/Kr selectivity

Journal of Materials Chemistry A, vol. 9, 21175, 2021.

[93] C. Park, W.T. Koo, S. Chong, H. Shin, Y.H. Kim, H.J. Cho, J.S. Jang, D.H. Kim, J. Lee, S. Park, J. Ko, J. Kim, I.D. Kim*

Confinement of Ultrasmall Bimetallic Nanoparticles in Conductive Metal-Organic Frameworks via Site-Specific Nucleation

Advanced Materials, vol. 33, 2101216, 2021.

[92] M. K. Sarango-Ramirez, J. Park, J. Kim*, Y. Yoshida, D.W. Lim*, H. Kitagawa*

Void Space versus Surface Functionalizeation for Proton Conduction in Metal-Organic Frameworks

Angewandte Chemie International Edition, vol. 60, 20173, 2021.

[91] S. Lee, B. Kim, H. Cho, H. Lee, S.Y. Lee, E.S. Cho, J. Kim*

Computational Screening of Trillions of Metal-Organic Frameworks for High-Performance Methane Storage

ACS Applied Materials & Interfaces, vol. 13, 23647, 2021.

[90] S. Chong, D.T. Park., J. Kim* 

Exploring Guest-Dependent Photoconductivity in a Donor-Containing Metal-Organic Framework

Journal of Physical Chemistry C, vol. 125, 10198, 2021.

[89] W. Jung, H. Park, J.S. Jang, D.Y. Kim, D.W. Kim, E. Lim, J.Y. Kim, S. Cho, J. Suk, Y. Kang, I.D. Kim,  J. Kim, M. Wu*, H.T. Jung* 

Polyelemental Nanoparticles as Catalysts for a Li-O2 Battery

ACS Nano, vol. 15, 4235, 2021.

[88] H. Park, O. Kwon, J. Kim* 

Computational Identification of Connected MOF@COF Materials

Journal of Physical Chemistry C, vol. 125, 5897, 2021.

[87] S.A. MohamedJ. Kim* 

Gas Adsorption Enhancement in Partially Amorphized Metal-Organic Frameworks

Journal of Physical Chemistry C, vol. 125, 4509, 2021.

[86] H. Park, S. Lee, J. Kim* 

Deep Learning-based Initial Guess for Minimum Energy Path Calculations

Korean Journal of Chemical Engineering, vol. 38, 406, 2021.


[85] S. Ga, S. Lee, J. Kim, J.H. Lee*

Isotherm parameter library and evaluation software for CO2 capture sorbents

Computers & Chemical Engineering, vol. 143, 107105, 2020.

[84] S. Ga, S. lee, G. Park, J. Kim, M. Realff, J.H. Lee*

New model for S-shaped isotherm data and its application to process modeling using IAST

Chemical Engineering Journal, 127580, 2020.

[83] H. Cho, S. Hyeon, H. Park, J.Kim*, E.S. Cho* 

Ultra-thin Magnesium Nanosheet for Improved Hydrogen Storage with Fishbone Shaped 1D Carbon Matrix

ACS Applied Energy Materials, vol. 3, 8143, 2020.

[82] S. Chong, S. Lee, B. Kim, J. Kim* 

Applications of Machine Learning in Metal-Organic Frameworks

Coordination Chemistry Reviews, vol. 423, 213487, 2020.

[81] W.T. Koo, Y. Kim, S. Kim, B.L. Suh, S. Savagatrup, J. Kim, S.J. Lee, T. Swager*, I.D. Kim*

Hydrogen Sensors from Ultra-small Bimetallic Nanoparticle Porous Ion Exchange Polymer Composites

Chem, vol. 6, 2746,  2020.

[80] M. Wu#, J.Y. Kim#, H. Park#, D. Kim, K. Cho, E. Lim, O. Chae, S. Choi, Y. Kang, J. Kim*, H.T. Jung*

Understanding reaction pathways in high dielectric electrolyte using beta-Mo2C as a catalyst for Li-CO2 battery 

ACS Applied Materials and Interfaces, vol. 12, 32633, 2020.

[79] J. Jang#, H. Jung#, S. Chong#, D. Kim, J. Kim*, S.O. Kim*, I.D. Kim*

2D materials decorated with ultra-thin and porous graphene oxide for high stability and selective surface activity

Advanced Materials, vol. 32, 202723, 2020.

[78] B.L. Suh, J. Kim*

Reverse Shape Selectivity of Hexane Isomer in Ligand Inserted MOF-74

RSC Advances, vol. 10, 22601, 2020.

[77] J. Park, B.L. Suh, J. Kim*

Computational Design of Photo-Responsive Metal-Organic Framework for Post Combustion Carbon Capture

Journal of Physical Chemistry C, vol. 124, 13162, 2020.

[76] S. Cho#, Y. Lee#, S. Lee, H. Kang, J. Kim, J. Choi, J. Ryu, H. Joo, H. Jung*, J. Kim*

Finding Hidden Signals in Chemical Sensors Using Deep Learning

Analytical Chemistry, vol. 92, 6529, 2020.

[75] H. Jeong, O. Kwon, B-S. Kim, J. Bae, S. Shin, H-E. Kim, J. Kim, H. Lee* 

Highly Durable Metal Ensemble Catalysts with Full Dispersion for Automotive Applications beyond Single Atom Catalysts 

Nature Catalysis, vol. 3, 368, 2020.

[74] S. Chong, J. Kim*

Rational Modifications of PCN-700 to Induce Electrical Conductivity: A Computational Study

Dalton Transactions, vol. 49, 102, 2020.

[73] B. Kim#, S. Lee#, J. Kim*

Inverse Design of Porous Materials Using Artificial Neural Networks

Science Advances, vol. 6, eaax9324, 2020.


[72] J. Bae, T.G. Yun, B.L. Suh, J. Kim, and I.D. Kim* 

Self-operating transpiration-driven electrokinetic power generator with an artificial hydrological cycle

Energy and Environmental Science, vol. 13, 527, 2020.


[71] M. Wu, D. Kim, H. Park, K. Cho, J.Y. Kim, S.J. Kim, S. Choi, Y. Kang, J. Kim*, and H. Jung*

Formation of toroidal Li2O2 in non-aqueous Li-O2 batteries with Mo2CTx MXene/CNT composite

RSC Advances, vol. 9, 41120, 2019.

[70] S. Mohamed, S. ChongJ. Kim*

Thermal Stability of Methyl Functionalized MOF-5

Journal of Physical Chemistry C, vol. 123, 29686, 2019.

[69] B.L. Suh, S. Chong, J. Kim*,

Photochemically induced Water Harvesting in Metal-Organic Framework

ACS Sustainable Chemistry & Engineering, vol. 7, 15854, 2019.

[68] O. Kwon, J. Kim, S. Park, J. Lee, J. Ha, H. Park, H. Moon*, J. Kim*

Computer-aided Discovery of Connected Metal-Organic Frameworks

Nature Communications, vol. 10, 3620, 2019.

[67] H. Kim, S. Lee, J. Kim*

Computational Analysis of Linker Defective Metal-organic Frameworks for Membrane Separation Applications

Langmuir, vol.35, 3917, 2019.

[66] K. Kwon, B.L. Suh, K. Park, J. Kim, H. Jung*

Ultra-dense (~ 20 Tdot/in2) nanoparticle aray from an ordered supramolecular dendrimer containing a metal precursor

Scientific Reports, vol. 9, 3885, 2019.

[65] S. Lee, B. Kim, J. Kim*

Predicting performance limits of methane gas storage in zeolites with artificial neural network

Journal of Materials Chemistry A, vol. 7, 2709, 2019.

[64] W. Jung, S. Cho, B.L. Suh, H. Yoo, H. Jeon, J. Kim, H. Jung* 

Polyelemental Nanolithography via Plasma Ion Bombardment: From Fabrication to Superior H2 Sensing Application 

Advanced Materials, vol. 31, 1805343, 2019.


[63] K. Cho, S. Cho, S. Chong, H. Koh, D. Kim, J. Kim, H. Jung*

Edge-Functionalized Graphene Nanoribbon Chemical Sensor: Comparison with Carbon Nanotube and Graphene

Applied Materials & Interfaces, vol. 10, 42905, 2018.

[62] S. Cho, J. Kim, O. Kwon, J. Kim, H. Jung*

Molybdenum Carbide Chemical Sensor with Ultrahigh Signal-to-Noise Ratio and Ambient Stability

Journal of Materials Chemistry A, vol. 6, 23408, 2018.

[61] B.L. Suh, J.Kim*

Ligand Insertion in MOF-74 as Effective Design for Oxidation of Ethane to Ethanol

Journal of Physical Chemistry C, vol. 122, 23078, 2018.

[60] C. Kim, S. Hyeon, J. Lee, W. Kim, D. Lee, J. Kim, H. Lee*

Energy-Efficient CO2 Hydrogenation with Fast Response Using Photoexcitation of CO2 Adsorbed on Metal Catalysts

Nature Communications, vol.9, 3027, 2018.

[59] H. You, D. Kim, H. Cho, C. Lee, S. Chong, J. Kim, M. Seo, F. Kim*, B. Kim*  

Shift of Branching Point of Side Chain in NDI-Based Polymer for Enhancing Electron Mobility and All-PSC Performance

Advanced Functional Materials, vol.28, 1803613, 2018.

[58] S. Cho, K. Cho, S. Chong, K. Park, S. Kim, H. Kang, S. Kim, G. Kwak, J. Kim, H. Jung*

Rational Design of Aminopolymer for Selective Discrimination of Acidic Air Pollutants

ACS Sensors, vol.3, 1329, 2018.

[57] S. Kim, O. Kwon, D.W. Kim, J. Kim, H. Jung*

Influence of Graphene Thickness and Grain Boundaries on MoS2 Wrinkle Nanostructures

Physical Chemistry Chemical Physics, vol.20, 17000, 2018.

[56] J. Lim, C. Yang, J. Kim, L.-C. Lin* 

Transferability of CO2 Force Fields for the Prediction of Adsorption Properties in All-Silica Zeolites

Journal of Physical Chemistry C, vol. 102, 10892, 2018.

[55] S. Kim, H. Koh, C. Ren, O. Kwon, K. Maleski, S. Cho, B. Anasori, C. Kim, Y. Choi, J. Kim, Y. Gogotsi*, H. Jung* 

Metallic Ti3C2Tx MXene gas sensors with ultrahigh signal-to-noise ratio

ACS Nano, vol. 12, 986, 2018.

[54] H. Lim, B.L. Suh, M. Kim, H. Yun, J. Kim*, B. Kim*, S. Jang* 

High-performance, recyclable ultrafiltration membranes from P4VP-assisted dispersion of flame-resistive boron nitride nanotubes 

Journal of Membrane Science, vol. 551, 172, 2018.

[53] S. Park, B. Kim, S. Choi, P. Boyd, B. Smit*, J.Kim* 

Text Mining Metal-Organic Framework Papers

Journal of Chemical Information and Modeling, vol. 58, 244, 2018.


[52] B.L. Suh, S. Lee, J.Kim*

Size-Matching Ligand Insertion in MOF-74 for Enhanced CO2 capture under Humid Conditions

Journal of Physical Chemistry C, vol. 121, 24444, 2017.

[51] S. Lee, J. H. Lee*, J.Kim*

User-Friendly Graphics User Interface Software for Ideal Adsorbed Solution Theory Calculations

Korean Journal of Chemical Engineering, vol. 35, 214, 2017.

Our software is available for download here

[50] S. Chong, G. Thiele, and J.Kim*

Excavating Hidden Adsorption Sites in Metal-Organic Frameworks Using Rational Defect Engineering

Nature Communications, vol. 8, 1539, 2017.

[49] S. Hyeon, Y. Kim, and J.Kim*

Computational Prediction of High Methane Storage Capacity in V-MOF-74

Physical Chemistry Chemical Physics, vol. 19, 21132, 2017.

[48] W. Jeong, D. Lim, S. Kim, A. Harale, M. Yoon, M.P. Suh, and J.Kim* 

Modeling Adsorption Properties of Structurally Deformed Metal Organic Frameworks Using Structure-Property Map

Proceedings of the National Academy of Sciences, vol. 114, 7923, 2017.

[47] S. Baik, B.L. Suh, A. Byeon, J. Kim*, and Jae W. Lee* 

In-situ Boron and Nitrogen Doping in Flue Gas Derived Carbon Materials for Enhanced Oxygen Reduction Reaction 

Journal of CO2 Utilization, vol. 20, 73, 2017.

[46] L.-C. Lin#, D. Paik#, and J. Kim*

Understanding Gas Adsorption in MOF-5/Graphene Oxide Composite Material

Physical Chemistry Chemical Physics, vol.19, 11639, 2017.

[45] A. Thornton, C. Simon, J. Kim, O. Kwon, K. Deeg, K. Konstas, S. Pas, M. Hill, D. Winkler, M. Haranczyk, and B. Smit*

Materials genome in action: identifying the performance limits of physical hydrogen storage

Chemistry of Materials, vol.29, 2844, 2017.

[44] C. Kim, B.L. Suh, H. Yun, J.Kim , and H. Lee* 

Surface Plasmon Aided Ethanol Dehydrogenation Using Ag-Ni Binary Nanoparticles

ACS Catalysis, vol. 7, 2294, 2017.

[43] O. Kwon#, S. Park#, H-C. Zhou, and J.Kim* 

Computational Prediction of Hetero-interpenetrated Metal-Organic Frameworks

Chemical Communications, vol.53, 1953, 2017.


[42] W. Jeong and J.Kim* 

Understanding the Mechanisms of CO2 Adsorption Enhancement in Pure Silica Zeolites under Humid Conditions 

Journal of Physical Chemistry C, vol. 120, 23500, 2016.

[41] Y. Lee, R. Poloni, and J.Kim* 

Probing Gas Adsorption in MOFs Using an Efficient Ab Initio Widom Insertion Monte Carlo

Journal of Computational Chemistry, vol. 37, 2808, 2016.

[40] S. Cho, Y. Lee, H. Koh, H. Jung, J.-S. Kim, H. Yoo, J. Kim*, and H. Jung* 

Superior Chemical Sensing Performance of Black Phosphorus: Comparison with MoS2 and Graphene

Advanced Materials, vol.28, 7020, 2016.

[39] E. Braun, A. Zurhelle, W. Thijssen, S. Schnell, L.-C. Lin, J. Kim, J. Thompson, and B. Smit* 

High-Throughput Computational Screening of Nanoporous Adsorbents for CO2 Capture from Natural Gas 

Molecular Systems Design and Engineering, vol.1, 175, 2016.

[38] D. Paik, M. Haranczyk, and J. Kim* 

Towards Accurate Porosity Descriptors based on Guest-Host Interactions

Journal of Molecular Graphics, vol. 66, 91, 2016.

[37] N. Manoranjan, D. Won, J. Kim, and S. Woo*

Amide Linked Conjugated Porous Polymers for Effective CO2 Capture and Separation

Journal of CO2 Utilization, vol. 16, 486, 2016.

[36] J. Choi, Y. Lee, J. Kim, and H. Lee* 

Enhancing Stability of Octahedral PtNi Nanoparticles for the Oxygen Reduction Reaction by Halide Treatment 

Journal of Power Sources, vol. 307, 883, 2016.

[35] J. Baek, J. Lee, M. Joo, D. Han, H. Seong, H. Kim, J. Lee, J. Kim, S. Yoo, S. Jeon, and S. Im* 

Tuning the electrode work function via a vapor-phased deposited ultrathin polymer film

Journal of Materials Chemistry C, vol. 4, 831, 2016.

[34] R. Poloni and J. Kim*

Thermodynamics of gas adsorption in MOFs using ab initio calculations

International Journal of Quantum Chemistry, vol. 116, 569, 2016.


[33] S. Cho, S. Kim, Y. Lee, J. Kim, W. Jung, H. Yoo, J. Kim*, and H. Jung* 

Highly Enhanced Gas Adsorption Properties in Vertically Aligned MoS2 Layers

ACS Nano, vol. 9, 9314, 2015.

[32] C. Simon, J. Kim, D. Gomez-Gualdron, J. Camp, Y. Chung, R.L. Martin, R. Mercado, M. Deem, D. Gunter, M. Haranczyk, D. Sholl, R. Snurr*, and B. Smit* 

Computer-aided search for materials to store natural gas for vehicles

Frontiers for Young Minds, 2015.

[31] C. Simon, J. Kim, D. Gomez-Gualdron, J. Camp, Y. Chung, R.L. Martin, R. Mercado, M. Deem, D. Gunter, M. Haranczyk, D. Sholl, R. Snurr*, and B. Smit* 

The Materials Genome in Action: Identifying the Performance Limits for Methane Storage

Energy & Environmental Science, vol. 8, 1190, 2015.

[30] L. Sarkisov* and J. Kim 

Computational structure characterization tools for the era of material informatics

Chemical Engineering Science, vol.121, 322, 2015.

[29] Y. Shao et al. 

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Molecular Physics, vol.113, 2015. 


[28] J. Borycz, L.-C. Lin, E. Bloch, J. Kim , A. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit*, and L. Gagliardi* 

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations 

Journal of Physical Chemistry C, vol. 118, 12230, 2014. 

[27] R. Poloni and J. Kim* 

Predicting low-k zeolite dielectric materials

Journal of Materials Chemistry C, vol. 2, 2298, 2014. 

[26] J. Kim*, L.-C. Lin, K. Lee, J. Neaton, and B. Smit 

Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations 

Journal of Physical Chemistry C, vol. 118, 2693, 2014. 

[25] C. Simon, J. Kim, L.-C. Lin, R.L. Martin, M. Haranczyk, and B. Smit* 

Optimizing nanoporous materials for gas storage

Physical Chemistry Chemical Physics, (Cover), vol. 16, 5499, 2014.

[24] J. Kim*

Computational Generation of User-Desired Multivariate Metal-Organic Framework Structures

ChemPhysChem, vol. 15, 61, 2014.


[23] X. Kong, H. Deng, F. Yan, J. Kim, J. Swisher, B. Smit, O. Yaghi, J. Reimer 

Mapping of Functional Groups in Metal-Organic Frameworks

Science, vol.341, 882, 2013.

[22] J. Swisher, L.-C. Lin, J. Kim, B. Smit 

Evaluating mixture adsorption models using molecular simulation

AIChE Journal, vol.59, 3054, 2013.

Before KAIST

[21] J. Kim*, M. Abouelnasr, L.-C. Lin, B. Smit 

Large-scale Screening of zeolite structures for CO2 membrane separations

JACS, vol.135, 7545, 2013.

[20] L.-C. Lin, J. Kim, X. Kong, E. Scott, T. McDonald, J. Long, J. Reimer, B. Smit 

Understanding CO2 Dynamics in Metal-Organic Frameworks with Open Metal Sites

Angewandte Chemie, (Inside Cover), vol.125, 4589, 2013.

[19] J. Kim, A. Maiti, L.-C. Lin, J. Stolaroff, B. Smit, R. Aines 

New materials for methane capture from dilute and medium-concentration sources

Nature Communications, vol.4, 1694, 2013.

[18] F. Yan, M. Lartey, K. Damodaran, E. Albenze, R.L. Thompson, J. Kim, M. Haranczyk, H.B. Nulwala, D.R. Luebke, B. Smit 

Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

Physical Chemistry Chemical Physics, vol.15, 3264, 2013.

[17] J. Kim, L.-C. Lin, J. Swisher, M. Haranczyk, B. Smit 

Predicting Large CO2 Adsorption in Aluminosilicate Zeolites for Post-combustion Carbon Dioxide Capture

JACS, vol.134, 18940, 2012.

[16] R.L. Martin, T. Willems, L.-C. Lin, J. Kim, J. Swisher, B. Smit, M. Haranczyk 

Similarity-driven Discovery of Zeolite Materials for Adsorption-based Separations

ChemPhysChem, (Cover) vol.13, 3595, 2012.

[15] J. Kim, L.-C. Lin, R.L. Martin, J. Swisher, M. Haranczyk, B. Smit 

Large Scale Computational Screening of Zeolites for Ethane/Ethene Separation

Langmuir, vol.28, 11914, 2012.

[14] A. Dzubak, L.-C. Lin, J. Kim, J. Swisher, R. Poloni, S. Maximoff, B. Smit, L. Gagliardi 

Ab initio Carbon Capture in Open-site Metal Organic Frameworks

Nature Chemistry, vol.4, 810, 2012.

[13] J. Kim, B. Smit 

Efficient Monte Carlo Simulations of Gas Molecules Inside Porous Materials

Journal of Chemical Theory and Computation, vol.8, 2336, 2012.

[12] L.-C. Lin#, A. Berger#, R.L. Martin#, J. Kim#, J. Swisher, K. Jariwala, C. Rycroft, A. Brown, M. Deem, M. Haranzyk, B. Smit 

In Silico Screening of Carbon Capture Materials

Nature Materials, vol.11, 633, 2012.

[11] J. Kim, R.L. Martin, O. Ruebel, M. Haranczyk, B. Smit 

High-throughput Characterization of Porous Materials Using Graphics Processing Units

Journal of Chemical Theory and Computation, vol.8, 1684, 2012.

[10] J. Kim, J. Rodgers, M. Athenes, B. Smit 

Molecular Monte Carlo Simulations Using Graphics Processing Units: To Waste Recycle or Not?"

Journal of Chemical Theory and Computation, vol.10, 3208, 2011.

[9] J. Kim, A. Koniges, R.L. Martin, M. Haranczyk, B. Smit 

GPU Computational Screening of Carbon Capture Materials

Proceedings of the 2011 SciDAC Conference, 2011.

[8] A. Koniges, R. Preissl, J. Kim, D. Eder, A. Fisher, N. Masters, V. Mlaker, S. Ethier, W. Wang, M. Head-Gordon, N. Wichmann 

Application Acceleration on Current and Future Cray Platforms" (Best Paper award)

Proceedings of the CUG 2010, 2010.

[7] D.V. Melnikov, J. Kim, L.-X. Zhang, J.P. Leburton 

Few-electron Quantum Dot Spintronics

Oxford Handbook of Nanoscience and Technology: Frontiers and Advances, vol.3, 47, 2010.

[6] J. Kim, D.V. Melnikov, J.P. Leburton 

Tunable Many-body Effects in Triple Quantum Dots

Physical Review B, vol.80, 045305, 2009.

[5] J. Kim, D.V. Melnikov, J.P. Leburton 

Coupled Quantum Dots as Two-level Systems: A Variational Monte Carlo Approach

The Open Condensed Matter Physics Journal, vol.1, 1, 2008.

[4] J. Kim, D.V. Melnikov, J.P. Leburton 

Spin Charging Sequences in Three Colinear Laterally Coupled Vertical Quantum Dots

Physical Review B, vol.74, 035307, 2006.

[3] J. Kim, P. Matagne, J.P. Leburton, R.M. Martin, T. Hatano, S. Tarucha 

Engineering Quantum Confinement and Orbital Couplings in Laterally-coupled Vertical Quantum Dots for Spintronics

IEEE Transaction on Nanotechnology, vol.5, 343, 2006.

[2] D.V. Melnikov, J. Kim, L.-X., Zhang, J.P. Leburton 

Three-dimensional Self-consistent Modeling of Spin-qubit Quantum Dot Devices

IEE Proceedings on Circuits, Devices and Systems, vol.152, 377, 2005.

[1] L.-X. Zhang, J. Kim, D.V. Melnikov, J.P. Leburton 

Full Scale Simulation of Spin-qubit Quantum Dots and Circuits

Proceedings of the Electrochemical Society, 207, 2004.